(4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H31N3O7 — CID 126596613

About (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126596613) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126596613
• Molecular Formula: C26H31N3O7
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.22
• IUPAC Name: (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1c(CN2CCCC2)cc(O)c2c1CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C26H31N3O7/c1-28(2)21-13(11-29-5-3-4-6-29)9-16(30)19-15(21)8-12-7-14-10-17(31)20(25(27)35)24(34)26(14,36)23(33)18(12)22(19)32/h9,12,14,30,32,34,36H,3-8,10-11H2,1-2H3,(H2,27,35)/t12?,14-,26-/m0/s1
• InChIKey: ZTZALGXTHFTPDB-GNSUUOCLSA-N
• XLogP: 1.09
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126596613) is (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1c(CN2CCCC2)cc(O)c2c1CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZTZALGXTHFTPDB-GNSUUOCLSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-28(2)21-13(11-29-5-3-4-6-29)9-16(30)19-15(21)8-12-7-14-10-17(31)20(25(27)35)24(34)26(14,36)23(33)18(12)22(19)32/h9,12,14,30,32,34,36H,3-8,10-11H2,1-2H3,(H2,27,35)/t12?,14-,26-/m0/s1.

What are the key properties of (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 1.09, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126596613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).